The behavior of the thermal conductivity near the melting temperature of copper nanoparticle

Abstract

In this work, molecular dynamics simulations have been applied to calculate the thermal conductivity and the melting temperature of copper nanoparticle and its bulk, through Green–Kubo framework. Then the melting temperature was predicted by analyzing the temperature dependence of the total energy and the heat capacities, for different particles size range 47≤N≤2319 and for various temperatures range 90≤T≤1500K, using Embedded Atom Method to simulate the interactions between Copper atoms. The global behavior shows that the melting temperature of Cu nanoparticles increases when their sizes increase. Moreover, the trend observed in the melting point with respect to particle size agrees with the analytical models. Likewise the melting temperature of bulk is in a good agreement with the experimental and simulations values. In overall terms, the thermal conductivity had a peak near the melting temperature, and increase with the increasing size of nanoparticle.